EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A0CR5J8X17
EPA CompTox	DTXSID50972889

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A0CR5J8X17

EPA CompTox

DTXSID50972889


InChI Key	MXQKCNCLQIHHJA-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1O)CC2=NC=CC=3C=C(O)C(O)=CC32
InChI	InChI=1/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2

InChI Key

MXQKCNCLQIHHJA-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1O)CC2=NC=CC=3C=C(O)C(O)=CC32

InChI

InChI=1/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2

Property Name	Value
Molecular Formula	C16H13NO4
Molecular Weight	283.08
AlogP	2.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	93.81
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H13NO4

Molecular Weight

283.08

AlogP

2.65

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

93.81

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	574-77-6
NORMAN SUSDAT
FDA SRS	A0CR5J8X17
PubChem	5459346

Resources

Reference

CAS NUMBER

574-77-6

NORMAN SUSDAT

FDA SRS

A0CR5J8X17

PubChem

5459346

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PAPAVEROLINE

Structure

Physicochemical Descriptors

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